MMsINC Database Search


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MMsINC code: MMs00444759

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N(C)c2ccccc2)cc1C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C18H17N3O3S2/c1-13-8-9-19-17(10-13)20-18(22)16-11-15(12-25-16)26(23,24)21(2)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.699 kcal/mol

Physical Properties
Molecular Weight: 387.484 g/mol	logS: -4.426	SlogP: 3.52892	Reactive groups: 0

Topological Properties
Globularity: 0.0296012	Sterimol/B1: 2.75018	Sterimol/B2: 4.77123	Sterimol/B3: 4.93693
Sterimol/B4: 6.06328	Sterimol/L: 17.9541

Surface and Volume Properties
Accessible surface: 616.38	Positive charged surface: 336.751	Negative charged surface: 279.63	Volume: 341.25
Hydrophobic surface: 504.674	Hydrophilic surface: 111.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.